Error analysis of the poisson P3M force field scheme for particle-based simulations of biological systems

David Marreiro, Shela Aboud, Marco Saraniti, Robert Eisenberg

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The ability to accurately simulate electrolyte solutions is a strong requirement for the modeling of charge transport in ion channels. In this work, a Particle-Particle-Particle-Mesh (P3M) algorithm is used to model the electrostatic interactions governing the physics of electrolyte solutions. The goal of this study is to define the parameters relevant for this force field, and their respective influence on the accuracy of the simulation. Simulations have been performed for extended ranges of these parameters and the results are compared to theoretical models. Finally, the trade-offs between optimal algorithmic efficiency and accuracy are analyzed.

Original languageEnglish (US)
Pages (from-to)179-183
Number of pages5
JournalJournal of Computational Electronics
Volume4
Issue number1-2
DOIs
StatePublished - Apr 2005

Keywords

  • Brownian dynamics
  • Force field scheme
  • Simulation of biological systems

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Modeling and Simulation
  • Electrical and Electronic Engineering

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